3-[(3R,4S)-1-[(2-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 541642
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)Nc1c(C)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H32N4O3/c1-16-5-3-4-6-18(16)22-21(28)25-10-9-19(17(15-25)7-8-20(26)27)24-13-11-23(2)12-14-24/h3-6,17,19H,7-15H2,1-2H3,(H,22,28)(H,26,27)/t17-,19+/m1/s1
• InChIKey: NARFXQJQVJMIBQ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{[(2-methylphenyl)amino]carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.898473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.97681755
• LogD (pH = 7.4): -0.98098963
• Log P: -0.9709573
• 摩尔折射率: 111.2173 cm^3
• 极化性: 42.31959 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.73
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5